Commit Graph

416 Commits

Author SHA1 Message Date
giannozz f1d5346afd oops..
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@554 c92efa57-630b-4861-b058-cf58834340f0
2004-02-03 12:20:11 +00:00
giannozz 8867d0c47e Makefiles updated after last changes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@542 c92efa57-630b-4861-b058-cf58834340f0
2004-01-30 10:08:32 +00:00
dalcorso 25b998bb3e Again ionode_id correction.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@536 c92efa57-630b-4861-b058-cf58834340f0
2004-01-28 09:41:10 +00:00
dalcorso 1a4a57dc03 ionode_id defined from io_global. Fix for parallel case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@532 c92efa57-630b-4861-b058-cf58834340f0
2004-01-27 16:22:57 +00:00
degironc f10d5b1866 LDA+U forces and stress are now much faster (yet not optimal)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@517 c92efa57-630b-4861-b058-cf58834340f0
2004-01-24 14:44:20 +00:00
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 15:08:03 +00:00
giannozz 183a01bc5e Check on undefined variables, out-of-bound arrays
Several implicit none re-added, pwcom modules split


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@466 c92efa57-630b-4861-b058-cf58834340f0
2004-01-06 10:53:30 +00:00
sbraccia 2329f56973 D3, PP, PWCOND Makefiles adapted to the new PW routines.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@453 c92efa57-630b-4861-b058-cf58834340f0
2003-12-10 16:42:27 +00:00
ballabio ff247c327d Cleanup [Gerardo]
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 15:47:00 +00:00
cavazzon 9ce7263953 - bug (alpha compiler) reported by Sergey has been fixed
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file

From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 18:30:08 +00:00
cavazzon c5d8ff2f66 - unit 6 replaced by stdout in CPV
- ^M removed from pseudo files
- wavefunctions arrais moved to module
  wavefunctions_module, common to all codes
  this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
  added to lib/lapack.f lib/lapack_ibm.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 10:42:50 +00:00
sbraccia b89e097a59 Unit stdout (set in Modules/io_global.f90) is used to write on standard output
instead of 6 or *.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@366 c92efa57-630b-4861-b058-cf58834340f0
2003-11-04 11:30:32 +00:00
giannozz 57d733a8b0 Added SAVE to all modules
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@336 c92efa57-630b-4861-b058-cf58834340f0
2003-10-17 12:03:47 +00:00
giannozz 954c309df9 Makefile tweaking for sp3 with old compiler
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@332 c92efa57-630b-4861-b058-cf58834340f0
2003-10-15 14:34:37 +00:00
cavazzon 1d34b5c0a8 non collinear spin version of PW,
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.

use: cvs update -d

there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
2003-10-03 14:01:11 +00:00
dalcorso 9dfd6fd2bb Program for complex bands and conductance calculation.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 10:03:55 +00:00